Mrv1652309192104572D
52 52 0 0 1 0 999 V2000
6.0409 -0.6271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3264 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3264 -1.8646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6119 -0.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8974 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1830 -0.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4685 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7540 -0.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0396 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0396 -1.8646 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7070 -2.3495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4916 -2.0945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4521 -3.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6271 -3.1341 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1421 -3.8015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3721 -2.3495 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4125 -2.0945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5840 -1.2876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3686 -1.0326 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9817 -1.5847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5402 -0.2257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3248 0.0293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4963 0.8362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2809 1.0912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4525 1.8982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7553 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4698 -0.6271 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4698 0.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1843 0.6104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1843 -1.0396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8987 -0.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8987 0.1979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6132 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3277 -0.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0422 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7566 -0.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4711 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1856 -0.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9000 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6145 -0.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3290 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0435 -0.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7579 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4724 -0.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1869 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9013 -0.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6158 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3303 -0.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0447 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7592 -0.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4737 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1882 -0.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
10 9 1 1 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 1 0 0 0
14 16 1 0 0 0 0
10 16 1 0 0 0 0
16 17 1 6 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 20 1 1 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
1 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
27 30 1 6 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0296624
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCC[C@@H]1[C@@H](\C=C\[C@@H](O)CCCCC)[C@H](O)CC1=O
> <INCHI_IDENTIFIER>
InChI=1S/C44H80O8/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27-31-44(50)52-38(35-45)36-51-43(49)30-26-23-22-25-29-39-40(42(48)34-41(39)47)33-32-37(46)28-24-6-4-2/h32-33,37-40,42,45-46,48H,3-31,34-36H2,1-2H3/b33-32+/t37-,38-,39+,40+,42+/m0/s1
> <INCHI_KEY>
XGWLWVPISOLNPS-NBQJCFKRSA-N
> <FORMULA>
C44H80O8
> <MOLECULAR_WEIGHT>
737.116
> <EXACT_MASS>
736.585319536
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
132
> <JCHEM_AVERAGE_POLARIZABILITY>
94.15929708527275
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-({7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoyl}oxy)propan-2-yl henicosanoate
> <ALOGPS_LOGP>
8.52
> <JCHEM_LOGP>
11.556546123
> <ALOGPS_LOGS>
-6.74
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.93257044129447
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.325071103696779
> <JCHEM_PKA_STRONGEST_BASIC>
-1.6263137481771137
> <JCHEM_POLAR_SURFACE_AREA>
130.36
> <JCHEM_REFRACTIVITY>
211.93879999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
38
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.35e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-hydroxy-3-({7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoyl}oxy)propan-2-yl henicosanoate
> <JCHEM_VEBER_RULE>
0
$$$$